Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	21376
Common Name:	Aflatoxin B1exo-8,9-epoxide-GSH
Systematic Name:	2-amino-5-[[1-(carboxymethylamino)-3-[[(4R,5S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
RefMet Name:	Aflatoxin B1exo-8,9-epoxide-GSH
Synonyms:	[PubChem Synonyms]
Exact Mass:	635.1421 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C27H29N3O13S
InChIKey:	LYDBAPNRLUDIAS-NCQSKUNESA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Aflatoxins and related substances [PK10]
SMILES:	COc1cc2c(C3[C@H]([C@@H](OC3O2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)c2c1c1CCC(=O)c1c(=O)o2
Studies:	Available studies (via RefMet name)

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References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y